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

C31H33N5O2S — CID 18451036

IUPACN-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIInChI=1S/C31H33N5O2S/c1-5-36(6-2)15-9-11-22-18-33-30(32)28-23(19-39-29(22)28)20-13-14-24(27(17-20)38-4)34-31(37)26-16-21-10-7-8-12-25(21)35(26)3/h7-14,16-19H,5-6,15H2,1-4H3,(H2,32,33)(H,34,37)/b11-9+
InChIKeyHFNVVIKLQRUGQK-PKNBQFBNSA-N
MW539.71 g/mol
LogP6.65
Rot. Bonds9

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

N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 18451036) has the molecular formula C31H33N5O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-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-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID18451036
Molecular FormulaC31H33N5O2S
Molecular Weight539.71 g/mol
Exact Mass539.24
IUPAC NameN-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIInChI=1S/C31H33N5O2S/c1-5-36(6-2)15-9-11-22-18-33-30(32)28-23(19-39-29(22)28)20-13-14-24(27(17-20)38-4)34-31(37)26-16-21-10-7-8-12-25(21)35(26)3/h7-14,16-19H,5-6,15H2,1-4H3,(H2,32,33)(H,34,37)/b11-9+
InChIKeyHFNVVIKLQRUGQK-PKNBQFBNSA-N
XLogP6.65
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-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-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 18451036) is N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-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-(diethylamino)prop-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-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is HFNVVIKLQRUGQK-PKNBQFBNSA-N. The full InChI is InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-9-11-22-18-33-30(32)28-23(19-39-29(22)28)20-13-14-24(27(17-20)38-4)34-31(37)26-16-21-10-7-8-12-25(21)35(26)3/h7-14,16-19H,5-6,15H2,1-4H3,(H2,32,33)(H,34,37)/b11-9+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 18451036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).