(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C24H26N6O4S — CID 131926994

IUPAC(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCc1ccccc1SCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C24H26N6O4S/c1-16-5-2-3-7-21(16)35-15-22(31)29-12-18-20(13-29)34-14-17-11-30(28-27-17)9-10-33-19-6-4-8-25-23(19)24(32)26-18/h2-8,11,18,20H,9-10,12-15H2,1H3,(H,26,32)/t18-,20-/m0/s1
InChIKeyWBBLYFRMISYUEZ-ICSRJNTNSA-N
MW494.58 g/mol
LogP1.69
Rot. Bonds3

About (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131926994) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131926994
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCc1ccccc1SCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1
InChIInChI=1S/C24H26N6O4S/c1-16-5-2-3-7-21(16)35-15-22(31)29-12-18-20(13-29)34-14-17-11-30(28-27-17)9-10-33-19-6-4-8-25-23(19)24(32)26-18/h2-8,11,18,20H,9-10,12-15H2,1H3,(H,26,32)/t18-,20-/m0/s1
InChIKeyWBBLYFRMISYUEZ-ICSRJNTNSA-N
XLogP1.69
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

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Related Compounds

(4S,8S)-6-(2-propylpentanoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131906791
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131951352
(4S,8S)-6-(5-ethylthiophene-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131922820
(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131944493
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131942139
(4S,8S)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131934940
(4S,8S)-6-(4-propylpyrimidine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131917635
(4S,8S)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131929360
(4S,8S)-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131913566
(4S,8S)-6-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131915317
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131930824
(4S,8S)-6-(1-propylpyrazol-4-yl)sulfonyl-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131933463

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131926994) is (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is Cc1ccccc1SCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1.
What is the InChIKey of (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is WBBLYFRMISYUEZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-16-5-2-3-7-21(16)35-15-22(31)29-12-18-20(13-29)34-14-17-11-30(28-27-17)9-10-33-19-6-4-8-25-23(19)24(32)26-18/h2-8,11,18,20H,9-10,12-15H2,1H3,(H,26,32)/t18-,20-/m0/s1.
What are the key properties of (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 494.58 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131926994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).