N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C27H24N4O3S — CID 18451044

IUPACN-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C27H24N4O3S/c1-31-21-8-4-3-6-17(21)12-22(31)27(33)30-20-10-9-16(13-23(20)34-2)19-15-35-25-18(7-5-11-32)14-29-26(28)24(19)25/h3-10,12-15,32H,11H2,1-2H3,(H2,28,29)(H,30,33)/b7-5+
InChIKeyLZUIUNLRQLIPOW-FNORWQNLSA-N
MW484.58 g/mol
LogP5.30
Rot. Bonds6

About N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451044) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID18451044
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC NameN-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C27H24N4O3S/c1-31-21-8-4-3-6-17(21)12-22(31)27(33)30-20-10-9-16(13-23(20)34-2)19-15-35-25-18(7-5-11-32)14-29-26(28)24(19)25/h3-10,12-15,32H,11H2,1-2H3,(H2,28,29)(H,30,33)/b7-5+
InChIKeyLZUIUNLRQLIPOW-FNORWQNLSA-N
XLogP5.30
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451044) is N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is LZUIUNLRQLIPOW-FNORWQNLSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-31-21-8-4-3-6-17(21)12-22(31)27(33)30-20-10-9-16(13-23(20)34-2)19-15-35-25-18(7-5-11-32)14-29-26(28)24(19)25/h3-10,12-15,32H,11H2,1-2H3,(H2,28,29)(H,30,33)/b7-5+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-hydroxyprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).