2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C35H41N7O4S2 — CID 67492212

IUPAC2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCCc1cc2c(-c3cc4c(N5CCOCC5)nc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4s3)cncc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H41N7O4S2/c1-4-25-19-27-29(21-37-22-30(27)42(25)48(44,45)26-8-6-5-7-9-26)32-20-28-31(47-32)18-24(38-33(28)40-14-16-46-17-15-40)23-39-10-12-41(13-11-39)35(2,3)34(36)43/h5-9,18-22H,4,10-17,23H2,1-3H3,(H2,36,43)
InChIKeyDGEVKWQGZRGYTO-UHFFFAOYSA-N
MW687.89 g/mol
LogP4.33
Rot. Bonds9

About 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 67492212) has the molecular formula C35H41N7O4S2 and a molecular weight of 687.89 g/mol. Its IUPAC name is 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
PubChem CID67492212
Molecular FormulaC35H41N7O4S2
Molecular Weight687.89 g/mol
Exact Mass687.27
IUPAC Name2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCCc1cc2c(-c3cc4c(N5CCOCC5)nc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4s3)cncc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H41N7O4S2/c1-4-25-19-27-29(21-37-22-30(27)42(25)48(44,45)26-8-6-5-7-9-26)32-20-28-31(47-32)18-24(38-33(28)40-14-16-46-17-15-40)23-39-10-12-41(13-11-39)35(2,3)34(36)43/h5-9,18-22H,4,10-17,23H2,1-3H3,(H2,36,43)
InChIKeyDGEVKWQGZRGYTO-UHFFFAOYSA-N
XLogP4.33
TPSA126.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 67492212) is 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is CCc1cc2c(-c3cc4c(N5CCOCC5)nc(CN5CCN(C(C)(C)C(N)=O)CC5)cc4s3)cncc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is DGEVKWQGZRGYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4S2/c1-4-25-19-27-29(21-37-22-30(27)42(25)48(44,45)26-8-6-5-7-9-26)32-20-28-31(47-32)18-24(38-33(28)40-14-16-46-17-15-40)23-39-10-12-41(13-11-39)35(2,3)34(36)43/h5-9,18-22H,4,10-17,23H2,1-3H3,(H2,36,43).
What are the key properties of 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 687.89 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[1-(benzenesulfonyl)-2-ethylpyrrolo[2,3-c]pyridin-4-yl]-4-morpholin-4-ylthieno[3,2-c]pyridin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 67492212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).