(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C17H17ClN4O3S — CID 163217377

IUPAC(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4sccc4Cl)c23)NC1=O
InChIInChI=1S/C17H17ClN4O3S/c1-17(7-25-2)16(24)21-10-6-20-15-11(12(10)22-17)8(5-19-15)13(23)14-9(18)3-4-26-14/h3-6,13,22-23H,7H2,1-2H3,(H,19,20)(H,21,24)/t13?,17-/m0/s1
InChIKeyVROGPGVQUZZHIN-RUINGEJQSA-N
MW392.87 g/mol
LogP3.13
Rot. Bonds4

About (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 163217377) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID163217377
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4sccc4Cl)c23)NC1=O
InChIInChI=1S/C17H17ClN4O3S/c1-17(7-25-2)16(24)21-10-6-20-15-11(12(10)22-17)8(5-19-15)13(23)14-9(18)3-4-26-14/h3-6,13,22-23H,7H2,1-2H3,(H,19,20)(H,21,24)/t13?,17-/m0/s1
InChIKeyVROGPGVQUZZHIN-RUINGEJQSA-N
XLogP3.13
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 163217377) is (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COC[C@]1(C)Nc2c(cnc3[nH]cc(C(O)c4sccc4Cl)c23)NC1=O.
What is the InChIKey of (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is VROGPGVQUZZHIN-RUINGEJQSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c1-17(7-25-2)16(24)21-10-6-20-15-11(12(10)22-17)8(5-19-15)13(23)14-9(18)3-4-26-14/h3-6,13,22-23H,7H2,1-2H3,(H,19,20)(H,21,24)/t13?,17-/m0/s1.
What are the key properties of (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
(12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 392.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-[(3-chlorothiophen-2-yl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 163217377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).