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

C32H32F2N6O4S — CID 122437499

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H32F2N6O4S/c1-38-14-15-39(2)30(41)28(38)18-8-10-20(11-9-18)35-29-31(42)40(3)17-23(36-29)21-12-13-22(33)27(26(21)34)37-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,43)
InChIKeyCFHYLKADIYJMPH-UHFFFAOYSA-N
MW634.71 g/mol
LogP5.47
Rot. Bonds6

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

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (PubChem CID 122437499) has the molecular formula C32H32F2N6O4S and a molecular weight of 634.71 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
PubChem CID122437499
Molecular FormulaC32H32F2N6O4S
Molecular Weight634.71 g/mol
Exact Mass634.22
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C32H32F2N6O4S/c1-38-14-15-39(2)30(41)28(38)18-8-10-20(11-9-18)35-29-31(42)40(3)17-23(36-29)21-12-13-22(33)27(26(21)34)37-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,43)
InChIKeyCFHYLKADIYJMPH-UHFFFAOYSA-N
XLogP5.47
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]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-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (CID 122437499) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is CN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The InChIKey is CFHYLKADIYJMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O4S/c1-38-14-15-39(2)30(41)28(38)18-8-10-20(11-9-18)35-29-31(42)40(3)17-23(36-29)21-12-13-22(33)27(26(21)34)37-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,4-7,14-15H2,1-3H3,(H,35,36)(H,37,43).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate has a molecular weight of 634.71 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 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-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is sourced from PubChem (CID 122437499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).