(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

C21H19N3O5S — CID 155925155

IUPAC(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5sccc5c4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C21H19N3O5S/c1-11-10-29-16-9-23-8-14(18(25)19(26)17(23)21(28)24(11)16)20(27)22-7-12-2-3-15-13(6-12)4-5-30-15/h2-6,8,11,16-17H,7,9-10H2,1H3,(H,22,27)/t11-,16+,17?/m0/s1
InChIKeyCMWMGIRXEBPCIW-QNQDRUDJSA-N
MW425.47 g/mol
LogP0.81
Rot. Bonds3

About (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide

(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (PubChem CID 155925155) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
PubChem CID155925155
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
SMILESC[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5sccc5c4)C(=O)C(=O)C3C(=O)N12
InChIInChI=1S/C21H19N3O5S/c1-11-10-29-16-9-23-8-14(18(25)19(26)17(23)21(28)24(11)16)20(27)22-7-12-2-3-15-13(6-12)4-5-30-15/h2-6,8,11,16-17H,7,9-10H2,1H3,(H,22,27)/t11-,16+,17?/m0/s1
InChIKeyCMWMGIRXEBPCIW-QNQDRUDJSA-N
XLogP0.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-6-methyl-8,10,11-trioxo-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925282
(3R,6S)-N-[(6-chloro-3-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925159
(3R,6S)-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925553
(3R,6S)-N-[(3,5-difluoro-2-pyridinyl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155924254
(3R,6S)-N-[(4,5-dichloro-1-methylpyrazol-3-yl)methyl]-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925038
(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
(3S,7R)-N-(3-imidazol-1-ylpropyl)-7-methyl-9,11,12-trioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradec-13-ene-13-carboxamide
CID 53491741
N-(1-benzothiophen-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131922995
N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 129009406
(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide
CID 166432971
N-(1-benzothiophen-5-ylmethyl)-3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanamide
CID 131894725
5-[(1-benzothiophene-5-carbonylamino)methyl]-N-methylfuran-2-carboxamide
CID 70756370

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The IUPAC name of (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide (CID 155925155) is (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide.
What is the SMILES notation for (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The canonical SMILES for (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is C[C@H]1CO[C@@H]2CN3C=C(C(=O)NCc4ccc5sccc5c4)C(=O)C(=O)C3C(=O)N12.
What is the InChIKey of (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
The InChIKey is CMWMGIRXEBPCIW-QNQDRUDJSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-11-10-29-16-9-23-8-14(18(25)19(26)17(23)21(28)24(11)16)20(27)22-7-12-2-3-15-13(6-12)4-5-30-15/h2-6,8,11,16-17H,7,9-10H2,1H3,(H,22,27)/t11-,16+,17?/m0/s1.
What are the key properties of (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide?
(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide is sourced from PubChem (CID 155925155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).