N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide

C28H29N3O2S2 — CID 26020277

IUPACN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1
InChIInChI=1S/C28H29N3O2S2/c1-28(2,3)20-11-14-22-23(16-29)26(35-24(22)15-20)31-27(34)30-25(32)19-9-12-21(13-10-19)33-17-18-7-5-4-6-8-18/h4-10,12-13,20H,11,14-15,17H2,1-3H3,(H2,30,31,32,34)/t20-/m1/s1
InChIKeyQEKXHIUWFDSMBL-HXUWFJFHSA-N
MW503.69 g/mol
LogP6.48
Rot. Bonds5

About N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 26020277) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID26020277
Molecular FormulaC28H29N3O2S2
Molecular Weight503.69 g/mol
Exact Mass503.17
IUPAC NameN-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1
InChIInChI=1S/C28H29N3O2S2/c1-28(2,3)20-11-14-22-23(16-29)26(35-24(22)15-20)31-27(34)30-25(32)19-9-12-21(13-10-19)33-17-18-7-5-4-6-8-18/h4-10,12-13,20H,11,14-15,17H2,1-3H3,(H2,30,31,32,34)/t20-/m1/s1
InChIKeyQEKXHIUWFDSMBL-HXUWFJFHSA-N
XLogP6.48
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[(3-methoxyphenoxy)methyl]benzamide
CID 4867850
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-phenylmethoxybenzamide
CID 2198579
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
2-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020263
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17115854
4-butoxy-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4117507
3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020265
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]propanamide
CID 26012806

Frequently Asked Questions

What is the IUPAC name of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide (CID 26020277) is N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)c2C#N)C1.
What is the InChIKey of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is QEKXHIUWFDSMBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-28(2,3)20-11-14-22-23(16-29)26(35-24(22)15-20)31-27(34)30-25(32)19-9-12-21(13-10-19)33-17-18-7-5-4-6-8-18/h4-10,12-13,20H,11,14-15,17H2,1-3H3,(H2,30,31,32,34)/t20-/m1/s1.
What are the key properties of N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 503.69 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 26020277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).