(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H29N3O2S2 — CID 40836776

IUPAC(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1C
InChIInChI=1S/C23H29N3O2S2/c1-12-6-7-14(10-13(12)2)20(28)25-22(29)26-21-18(19(24)27)16-9-8-15(23(3,4)5)11-17(16)30-21/h6-7,10,15H,8-9,11H2,1-5H3,(H2,24,27)(H2,25,26,28,29)/t15-/m0/s1
InChIKeyPLTGBESIQIIYLF-HNNXBMFYSA-N
MW443.64 g/mol
LogP4.74
Rot. Bonds3

About (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40836776) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40836776
Molecular FormulaC23H29N3O2S2
Molecular Weight443.64 g/mol
Exact Mass443.17
IUPAC Name(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1C
InChIInChI=1S/C23H29N3O2S2/c1-12-6-7-14(10-13(12)2)20(28)25-22(29)26-21-18(19(24)27)16-9-8-15(23(3,4)5)11-17(16)30-21/h6-7,10,15H,8-9,11H2,1-5H3,(H2,24,27)(H2,25,26,28,29)/t15-/m0/s1
InChIKeyPLTGBESIQIIYLF-HNNXBMFYSA-N
XLogP4.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109939
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
(6R)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124542342
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2233265
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40836776) is (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1C.
What is the InChIKey of (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PLTGBESIQIIYLF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-12-6-7-14(10-13(12)2)20(28)25-22(29)26-21-18(19(24)27)16-9-8-15(23(3,4)5)11-17(16)30-21/h6-7,10,15H,8-9,11H2,1-5H3,(H2,24,27)(H2,25,26,28,29)/t15-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 443.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40836776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).