(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19N3O2S2 — CID 7109924

IUPAC(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc2sc(Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)nc12
InChIInChI=1S/C18H19N3O2S2/c1-9-6-7-10-13(8-9)24-17(14(10)16(19)22)21-18-20-15-11(23-2)4-3-5-12(15)25-18/h3-5,9H,6-8H2,1-2H3,(H2,19,22)(H,20,21)/t9-/m0/s1
InChIKeyVAPJXWYHOOANBS-VIFPVBQESA-N
MW373.50 g/mol
LogP4.33
Rot. Bonds4

About (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7109924) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7109924
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc2sc(Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)nc12
InChIInChI=1S/C18H19N3O2S2/c1-9-6-7-10-13(8-9)24-17(14(10)16(19)22)21-18-20-15-11(23-2)4-3-5-12(15)25-18/h3-5,9H,6-8H2,1-2H3,(H2,19,22)(H,20,21)/t9-/m0/s1
InChIKeyVAPJXWYHOOANBS-VIFPVBQESA-N
XLogP4.33
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43968356
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43968585
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 43968966
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-2-[(2-methoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474919

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7109924) is (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc2sc(Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)nc12.
What is the InChIKey of (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VAPJXWYHOOANBS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-9-6-7-10-13(8-9)24-17(14(10)16(19)22)21-18-20-15-11(23-2)4-3-5-12(15)25-18/h3-5,9H,6-8H2,1-2H3,(H2,19,22)(H,20,21)/t9-/m0/s1.
What are the key properties of (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).