(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H32N2O2S — CID 2283173

IUPAC(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H32N2O2S/c1-6-15-28(16-7-2)25(30)22-20-14-13-19(26(3,4)5)17-21(20)31-24(22)27-23(29)18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3,(H,27,29)/t19-/m0/s1
InChIKeyLXSMQPFOPBZPRT-IBGZPJMESA-N
MW436.62 g/mol
LogP5.97
Rot. Bonds7

About (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2283173) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2283173
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C26H32N2O2S/c1-6-15-28(16-7-2)25(30)22-20-14-13-19(26(3,4)5)17-21(20)31-24(22)27-23(29)18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3,(H,27,29)/t19-/m0/s1
InChIKeyLXSMQPFOPBZPRT-IBGZPJMESA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-tert-butyl-2-[(4-methylbenzoyl)amino]-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5050961
N-benzyl-6-tert-butyl-2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5058888
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 92849193
N-[6-tert-butyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 3562522
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898947
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4121271
N-benzyl-2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4256180
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4151761

Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2283173) is (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCN(CC=C)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LXSMQPFOPBZPRT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-6-15-28(16-7-2)25(30)22-20-14-13-19(26(3,4)5)17-21(20)31-24(22)27-23(29)18-11-9-8-10-12-18/h6-12,19H,1-2,13-17H2,3-5H3,(H,27,29)/t19-/m0/s1.
What are the key properties of (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzamido-6-tert-butyl-N,N-bis(prop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2283173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).