2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

C38H48FN5O3S — CID 143781101

IUPAC2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(s1)CCCC2.CCN1CCNC(=O)C1c1ccc(NC(C(=O)N(C)/C=C(\C)c2ccc(F)c(C)n2)=C(C)C)cc1
InChIInChI=1S/C27H34FN5O2.C11H14OS/c1-7-33-15-14-29-26(34)25(33)20-8-10-21(11-9-20)31-24(17(2)3)27(35)32(6)16-18(4)23-13-12-22(28)19(5)30-23;1-2-9(12)11-7-8-5-3-4-6-10(8)13-11/h8-13,16,25,31H,7,14-15H2,1-6H3,(H,29,34);7H,2-6H2,1H3/b18-16+;
InChIKeyCSPADBCFSAWIQI-HYNBPGMHSA-N
MW673.90 g/mol
LogP7.47
Rot. Bonds9

About 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one

2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (PubChem CID 143781101) has the molecular formula C38H48FN5O3S and a molecular weight of 673.90 g/mol. Its IUPAC name is 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
PubChem CID143781101
Molecular FormulaC38H48FN5O3S
Molecular Weight673.90 g/mol
Exact Mass673.35
IUPAC Name2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one
SMILESCCC(=O)c1cc2c(s1)CCCC2.CCN1CCNC(=O)C1c1ccc(NC(C(=O)N(C)/C=C(\C)c2ccc(F)c(C)n2)=C(C)C)cc1
InChIInChI=1S/C27H34FN5O2.C11H14OS/c1-7-33-15-14-29-26(34)25(33)20-8-10-21(11-9-20)31-24(17(2)3)27(35)32(6)16-18(4)23-13-12-22(28)19(5)30-23;1-2-9(12)11-7-8-5-3-4-6-10(8)13-11/h8-13,16,25,31H,7,14-15H2,1-6H3,(H,29,34);7H,2-6H2,1H3/b18-16+;
InChIKeyCSPADBCFSAWIQI-HYNBPGMHSA-N
XLogP7.47
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one (CID 143781101) is 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is CCC(=O)c1cc2c(s1)CCCC2.CCN1CCNC(=O)C1c1ccc(NC(C(=O)N(C)/C=C(\C)c2ccc(F)c(C)n2)=C(C)C)cc1.
What is the InChIKey of 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is CSPADBCFSAWIQI-HYNBPGMHSA-N. The full InChI is InChI=1S/C27H34FN5O2.C11H14OS/c1-7-33-15-14-29-26(34)25(33)20-8-10-21(11-9-20)31-24(17(2)3)27(35)32(6)16-18(4)23-13-12-22(28)19(5)30-23;1-2-9(12)11-7-8-5-3-4-6-10(8)13-11/h8-13,16,25,31H,7,14-15H2,1-6H3,(H,29,34);7H,2-6H2,1H3/b18-16+;.
What are the key properties of 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one?
2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 673.90 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-N-[(E)-2-(5-fluoro-6-methyl-2-pyridinyl)prop-1-enyl]-N,3-dimethylbut-2-enamide;1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 143781101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).