2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H28N2O4S — CID 4167477

IUPAC2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)ccc1OC(C)C
InChIInChI=1S/C23H28N2O4S/c1-13(2)29-17-9-6-15(12-18(17)28-4)7-10-20(26)25-23-21(22(24)27)16-8-5-14(3)11-19(16)30-23/h6-7,9-10,12-14H,5,8,11H2,1-4H3,(H2,24,27)(H,25,26)
InChIKeyJJBVYCSFBBACCR-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.42
Rot. Bonds7

About 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4167477) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4167477
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)ccc1OC(C)C
InChIInChI=1S/C23H28N2O4S/c1-13(2)29-17-9-6-15(12-18(17)28-4)7-10-20(26)25-23-21(22(24)27)16-8-5-14(3)11-19(16)30-23/h6-7,9-10,12-14H,5,8,11H2,1-4H3,(H2,24,27)(H,25,26)
InChIKeyJJBVYCSFBBACCR-UHFFFAOYSA-N
XLogP4.42
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862665
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
ethyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5046303
propan-2-yl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6068784
(E)-4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 896195
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43950400
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6103664
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
methyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3408187
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1183653
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4167477) is 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C=CC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)ccc1OC(C)C.
What is the InChIKey of 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JJBVYCSFBBACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-13(2)29-17-9-6-15(12-18(17)28-4)7-10-20(26)25-23-21(22(24)27)16-8-5-14(3)11-19(16)30-23/h6-7,9-10,12-14H,5,8,11H2,1-4H3,(H2,24,27)(H,25,26).
What are the key properties of 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4167477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).