(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide

C28H28Cl2N2O7S — CID 44528974

IUPAC(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2Cl)ccc1OCCN1CCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H24Cl2N2O3S.C4H4O4/c1-30-21-14-18(8-9-20(21)31-13-12-28-10-2-3-11-28)27-24(29)23-19(26)15-22(32-23)16-4-6-17(25)7-5-16;5-3(6)1-2-4(7)8/h4-9,14-15H,2-3,10-13H2,1H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQKFMABFHLGGRD-BTJKTKAUSA-N
MW607.51 g/mol
LogP6.17
Rot. Bonds10

About (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide

(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 44528974) has the molecular formula C28H28Cl2N2O7S and a molecular weight of 607.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
PubChem CID44528974
Molecular FormulaC28H28Cl2N2O7S
Molecular Weight607.51 g/mol
Exact Mass606.10
IUPAC Name(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2Cl)ccc1OCCN1CCCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H24Cl2N2O3S.C4H4O4/c1-30-21-14-18(8-9-20(21)31-13-12-28-10-2-3-11-28)27-24(29)23-19(26)15-22(32-23)16-4-6-17(25)7-5-16;5-3(6)1-2-4(7)8/h4-9,14-15H,2-3,10-13H2,1H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGQKFMABFHLGGRD-BTJKTKAUSA-N
XLogP6.17
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.51
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71206243
5-(4-chlorophenyl)-3-(2-hydroxyethyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-methylthiophene-2-carboxamide
CID 91006359
3-amino-5-(4-chlorophenyl)-N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]thiophene-2-carboxamide
CID 69499824
2-amino-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-phenylthiophene-3-carboxamide
CID 86597114
5-(4-chlorophenyl)-N-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-3-methoxyphenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71201271
4-chloro-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-nitrobenzamide
CID 58980869
5-(4-chlorophenyl)-N-[3-methoxy-4-[2-(N-methylanilino)ethoxy]phenyl]-3-(methylamino)thiophene-2-carboxamide
CID 71162618
2-bromo-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 141047368
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
tert-butyl 2-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]acetate
CID 71201371
1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate
CID 71201359
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide (CID 44528974) is (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide is COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2Cl)ccc1OCCN1CCCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is GQKFMABFHLGGRD-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S.C4H4O4/c1-30-21-14-18(8-9-20(21)31-13-12-28-10-2-3-11-28)27-24(29)23-19(26)15-22(32-23)16-4-6-17(25)7-5-16;5-3(6)1-2-4(7)8/h4-9,14-15H,2-3,10-13H2,1H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide?
(Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 607.51 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-chloro-5-(4-chlorophenyl)-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 44528974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).