N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C23H31N3O3S — CID 2900003

IUPACN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C23H31N3O3S/c1-23(2,3)15-7-8-16-18(14-15)30-21(24-20(27)17-6-5-13-29-17)19(16)22(28)26-11-9-25(4)10-12-26/h5-6,13,15H,7-12,14H2,1-4H3,(H,24,27)
InChIKeyJCUYMGCXNDCCTK-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.13
Rot. Bonds3

About N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 2900003) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID2900003
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C23H31N3O3S/c1-23(2,3)15-7-8-16-18(14-15)30-21(24-20(27)17-6-5-13-29-17)19(16)22(28)26-11-9-25(4)10-12-26/h5-6,13,15H,7-12,14H2,1-4H3,(H,24,27)
InChIKeyJCUYMGCXNDCCTK-UHFFFAOYSA-N
XLogP4.13
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 2900003) is N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1.
What is the InChIKey of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is JCUYMGCXNDCCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-23(2,3)15-7-8-16-18(14-15)30-21(24-20(27)17-6-5-13-29-17)19(16)22(28)26-11-9-25(4)10-12-26/h5-6,13,15H,7-12,14H2,1-4H3,(H,24,27).
What are the key properties of N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2900003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).