N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine

C30H43N9O5S — CID 153391010

IUPACN-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)sc2n1C/C=C/CNc1c(N)cc(C)cc1OCCCOC.CN.NC=O
InChIInChI=1S/C28H35N7O4S.CH3NO.CH5N/c1-5-35-23(15-19(3)33-35)26(37)32-28-31-22-16-20(17-36)40-27(22)34(28)10-7-6-9-30-25-21(29)13-18(2)14-24(25)39-12-8-11-38-4;2-1-3;1-2/h6-7,13-17,30H,5,8-12,29H2,1-4H3,(H,31,32,37);1H,(H2,2,3);2H2,1H3/b7-6+;;
InChIKeySHXJBZZRAAMARC-KMXZHCNGSA-N
MW641.80 g/mol
LogP3.34
Rot. Bonds14

About N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine

N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine (PubChem CID 153391010) has the molecular formula C30H43N9O5S and a molecular weight of 641.80 g/mol. Its IUPAC name is N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine.

Molecular Properties

Compound NameN-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine
PubChem CID153391010
Molecular FormulaC30H43N9O5S
Molecular Weight641.80 g/mol
Exact Mass641.31
IUPAC NameN-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)sc2n1C/C=C/CNc1c(N)cc(C)cc1OCCCOC.CN.NC=O
InChIInChI=1S/C28H35N7O4S.CH3NO.CH5N/c1-5-35-23(15-19(3)33-35)26(37)32-28-31-22-16-20(17-36)40-27(22)34(28)10-7-6-9-30-25-21(29)13-18(2)14-24(25)39-12-8-11-38-4;2-1-3;1-2/h6-7,13-17,30H,5,8-12,29H2,1-4H3,(H,31,32,37);1H,(H2,2,3);2H2,1H3/b7-6+;;
InChIKeySHXJBZZRAAMARC-KMXZHCNGSA-N
XLogP3.34
TPSA207.43 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine?
The IUPAC name of N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine (CID 153391010) is N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine.
What is the SMILES notation for N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine?
The canonical SMILES for N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine is CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)sc2n1C/C=C/CNc1c(N)cc(C)cc1OCCCOC.CN.NC=O.
What is the InChIKey of N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine?
The InChIKey is SHXJBZZRAAMARC-KMXZHCNGSA-N. The full InChI is InChI=1S/C28H35N7O4S.CH3NO.CH5N/c1-5-35-23(15-19(3)33-35)26(37)32-28-31-22-16-20(17-36)40-27(22)34(28)10-7-6-9-30-25-21(29)13-18(2)14-24(25)39-12-8-11-38-4;2-1-3;1-2/h6-7,13-17,30H,5,8-12,29H2,1-4H3,(H,31,32,37);1H,(H2,2,3);2H2,1H3/b7-6+;;.
What are the key properties of N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine?
N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine has a molecular weight of 641.80 g/mol, XLogP of 3.34, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-4-[2-amino-6-(3-methoxypropoxy)-4-methylanilino]but-2-enyl]-5-formylthieno[2,3-d]imidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide;formamide;methanamine is sourced from PubChem (CID 153391010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).