(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid

C33H36N4O8S — CID 155972100

IUPAC(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
SMILESCOc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21.O=CO
InChIInChI=1S/C32H34N4O6S.CH2O2/c1-20-14-22(42-34-20)16-30(37)35-11-5-10-33-31(38)25-18-36(32(39)26-19-43-29-7-4-3-6-23(26)29)17-24(25)21-8-9-27(40-2)28(15-21)41-13-12-35;2-1-3/h3-4,6-9,14-15,19,24-25H,5,10-13,16-18H2,1-2H3,(H,33,38);1H,(H,2,3)/t24-,25+;/m1./s1
InChIKeyPSUXRFXTEYJOSP-KGQXAQPSSA-N
MW648.74 g/mol
LogP3.73
Rot. Bonds4

About (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid

(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid (PubChem CID 155972100) has the molecular formula C33H36N4O8S and a molecular weight of 648.74 g/mol. Its IUPAC name is (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid.

Molecular Properties

Compound Name(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
PubChem CID155972100
Molecular FormulaC33H36N4O8S
Molecular Weight648.74 g/mol
Exact Mass648.23
IUPAC Name(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
SMILESCOc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21.O=CO
InChIInChI=1S/C32H34N4O6S.CH2O2/c1-20-14-22(42-34-20)16-30(37)35-11-5-10-33-31(38)25-18-36(32(39)26-19-43-29-7-4-3-6-23(26)29)17-24(25)21-8-9-27(40-2)28(15-21)41-13-12-35;2-1-3/h3-4,6-9,14-15,19,24-25H,5,10-13,16-18H2,1-2H3,(H,33,38);1H,(H,2,3)/t24-,25+;/m1./s1
InChIKeyPSUXRFXTEYJOSP-KGQXAQPSSA-N
XLogP3.73
TPSA151.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.74
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid with MolForge

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Related Compounds

(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155917991
(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155500032
(2S,6R)-17-methoxy-12-(1-methylindazole-3-carbonyl)-4-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 156584816
formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155971559
3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 155914788
(2S,6R)-4-(1-benzothiophene-2-carbonyl)-17-methoxy-12-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916589
(2S,6R)-12-(1,3-benzodioxole-5-carbonyl)-4-[2-(4-chlorophenyl)acetyl]-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155914344
(2S,6R)-4-(3-cyclopropyl-1-methylpyrazole-5-carbonyl)-17-methoxy-12-[2-(tetrazol-1-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918323
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
CID 171152152
(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 163340370
16-chloro-8-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione;formic acid
CID 155940087

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The IUPAC name of (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid (CID 155972100) is (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid.
What is the SMILES notation for (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The canonical SMILES for (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid is COc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21.O=CO.
What is the InChIKey of (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
The InChIKey is PSUXRFXTEYJOSP-KGQXAQPSSA-N. The full InChI is InChI=1S/C32H34N4O6S.CH2O2/c1-20-14-22(42-34-20)16-30(37)35-11-5-10-33-31(38)25-18-36(32(39)26-19-43-29-7-4-3-6-23(26)29)17-24(25)21-8-9-27(40-2)28(15-21)41-13-12-35;2-1-3/h3-4,6-9,14-15,19,24-25H,5,10-13,16-18H2,1-2H3,(H,33,38);1H,(H,2,3)/t24-,25+;/m1./s1.
What are the key properties of (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid?
(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid has a molecular weight of 648.74 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid is sourced from PubChem (CID 155972100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).