N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide

C27H31N3O5S3 — CID 59135744

IUPACN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
SMILESCOC(OC)C(CNC(=O)c1cc2c(C)ccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1)SCc1ccccc1
InChIInChI=1S/C27H31N3O5S3/c1-18-12-13-22(30(2)38(32,33)24-11-8-14-36-24)25-20(18)15-21(29-25)26(31)28-16-23(27(34-3)35-4)37-17-19-9-6-5-7-10-19/h5-15,23,27,29H,16-17H2,1-4H3,(H,28,31)
InChIKeyJBBHUGUPRHXTHA-UHFFFAOYSA-N
MW573.76 g/mol
LogP5.01
Rot. Bonds12

About N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide (PubChem CID 59135744) has the molecular formula C27H31N3O5S3 and a molecular weight of 573.76 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
PubChem CID59135744
Molecular FormulaC27H31N3O5S3
Molecular Weight573.76 g/mol
Exact Mass573.14
IUPAC NameN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
SMILESCOC(OC)C(CNC(=O)c1cc2c(C)ccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1)SCc1ccccc1
InChIInChI=1S/C27H31N3O5S3/c1-18-12-13-22(30(2)38(32,33)24-11-8-14-36-24)25-20(18)15-21(29-25)26(31)28-16-23(27(34-3)35-4)37-17-19-9-6-5-7-10-19/h5-15,23,27,29H,16-17H2,1-4H3,(H,28,31)
InChIKeyJBBHUGUPRHXTHA-UHFFFAOYSA-N
XLogP5.01
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide (CID 59135744) is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide is COC(OC)C(CNC(=O)c1cc2c(C)ccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1)SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide?
The InChIKey is JBBHUGUPRHXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S3/c1-18-12-13-22(30(2)38(32,33)24-11-8-14-36-24)25-20(18)15-21(29-25)26(31)28-16-23(27(34-3)35-4)37-17-19-9-6-5-7-10-19/h5-15,23,27,29H,16-17H2,1-4H3,(H,28,31).
What are the key properties of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide?
N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide is sourced from PubChem (CID 59135744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).