N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C27H33N3O4S — CID 93479479

IUPACN-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCOc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-29-12-14-30(15-13-29)25(18-10-11-20(32-2)22(17-18)33-3)24-19-7-4-5-9-23(19)35-27(24)28-26(31)21-8-6-16-34-21/h6,8,10-11,16-17,25H,4-5,7,9,12-15H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyWTLORLJEMMPLPQ-VWLOTQADSA-N
MW495.65 g/mol
LogP4.83
Rot. Bonds7

About N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 93479479) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID93479479
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCOc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C27H33N3O4S/c1-29-12-14-30(15-13-29)25(18-10-11-20(32-2)22(17-18)33-3)24-19-7-4-5-9-23(19)35-27(24)28-26(31)21-8-6-16-34-21/h6,8,10-11,16-17,25H,4-5,7,9,12-15H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyWTLORLJEMMPLPQ-VWLOTQADSA-N
XLogP4.83
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479105
N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479298
N-[3-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479454
N-[3-[(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740324
N-[3-[(R)-(4-methylpiperazin-1-yl)-phenylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479450
N-[3-[morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740168
N-[3-[(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 46740002
N-[3-[(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 46740166
N-[3-[(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833752
N-[3-[(R)-(4-methylpiperidin-1-yl)-thiophen-2-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479305
N-[3-[(S)-(4-methylpiperidin-1-yl)-pyridin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479291
N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479296

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 93479479) is N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is COc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)N2CCN(C)CC2)cc1OC.
What is the InChIKey of N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is WTLORLJEMMPLPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-29-12-14-30(15-13-29)25(18-10-11-20(32-2)22(17-18)33-3)24-19-7-4-5-9-23(19)35-27(24)28-26(31)21-8-6-16-34-21/h6,8,10-11,16-17,25H,4-5,7,9,12-15H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-(3,4-dimethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93479479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).