6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H26N2O3S — CID 3410685

IUPAC6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)o1
InChIInChI=1S/C21H26N2O3S/c1-12-5-7-14(26-12)8-10-17(24)23-20-18(19(22)25)15-9-6-13(21(2,3)4)11-16(15)27-20/h5,7-8,10,13H,6,9,11H2,1-4H3,(H2,22,25)(H,23,24)
InChIKeyTYSQHPHGKYEHIA-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.55
Rot. Bonds4

About 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3410685) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3410685
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)o1
InChIInChI=1S/C21H26N2O3S/c1-12-5-7-14(26-12)8-10-17(24)23-20-18(19(22)25)15-9-6-13(21(2,3)4)11-16(15)27-20/h5,7-8,10,13H,6,9,11H2,1-4H3,(H2,22,25)(H,23,24)
InChIKeyTYSQHPHGKYEHIA-UHFFFAOYSA-N
XLogP4.55
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862480
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1001284
2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 896827
ethyl (6S)-6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40513673
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylfuran-3-carboxamide
CID 2862413
propyl 6-methyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6249253
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4556860
methyl N-[(6S)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamate
CID 873759
(6R)-2-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26020833
(E)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117834
6-tert-butyl-2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5154373

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3410685) is 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)o1.
What is the InChIKey of 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is TYSQHPHGKYEHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-12-5-7-14(26-12)8-10-17(24)23-20-18(19(22)25)15-9-6-13(21(2,3)4)11-16(15)27-20/h5,7-8,10,13H,6,9,11H2,1-4H3,(H2,22,25)(H,23,24).
What are the key properties of 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3410685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).