4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

C32H33FN6O4S — CID 122437485

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCN1CCNC(C)(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O4S/c1-32(30(41)38(2)15-14-34-32)21-9-11-22(12-10-21)35-28-29(40)39(3)18-25(36-28)19-8-13-23(33)24(16-19)37-31(42)43-27-17-20-6-4-5-7-26(20)44-27/h8-13,16-18,34H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,42)
InChIKeyOFLSQMKLXWWGDG-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.16
Rot. Bonds6

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (PubChem CID 122437485) has the molecular formula C32H33FN6O4S and a molecular weight of 616.72 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
PubChem CID122437485
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCN1CCNC(C)(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H33FN6O4S/c1-32(30(41)38(2)15-14-34-32)21-9-11-22(12-10-21)35-28-29(40)39(3)18-25(36-28)19-8-13-23(33)24(16-19)37-31(42)43-27-17-20-6-4-5-7-26(20)44-27/h8-13,16-18,34H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,42)
InChIKeyOFLSQMKLXWWGDG-UHFFFAOYSA-N
XLogP5.16
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (CID 122437485) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is CN1CCNC(C)(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is OFLSQMKLXWWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-32(30(41)38(2)15-14-34-32)21-9-11-22(12-10-21)35-28-29(40)39(3)18-25(36-28)19-8-13-23(33)24(16-19)37-31(42)43-27-17-20-6-4-5-7-26(20)44-27/h8-13,16-18,34H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,42).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(2,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 122437485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).