2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H25N3O3S2 — CID 41242459

IUPAC2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-12(2)27-14-10-8-13(9-11-14)19(26)23-21(28)24-20-17(18(22)25)15-6-4-5-7-16(15)29-20/h8-12H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,26,28)/t12-/m0/s1
InChIKeyKPLHNFLSFLYLJK-LBPRGKRZSA-N
MW431.58 g/mol
LogP4.03
Rot. Bonds6

About 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 41242459) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID41242459
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-12(2)27-14-10-8-13(9-11-14)19(26)23-21(28)24-20-17(18(22)25)15-6-4-5-7-16(15)29-20/h8-12H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,26,28)/t12-/m0/s1
InChIKeyKPLHNFLSFLYLJK-LBPRGKRZSA-N
XLogP4.03
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504476
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
6-methyl-2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22779534
2-[[4-(difluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17460626
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
2-[(3,5-dimethylbenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1295315
2-[(5-bromo-2-propan-2-yloxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17051958
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 41242459) is 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KPLHNFLSFLYLJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-12(2)27-14-10-8-13(9-11-14)19(26)23-21(28)24-20-17(18(22)25)15-6-4-5-7-16(15)29-20/h8-12H,3-7H2,1-2H3,(H2,22,25)(H2,23,24,26,28)/t12-/m0/s1.
What are the key properties of 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 41242459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).