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

C32H32F2N6O4S — CID 122437493

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3F)cn(C)c2=O)cc1
InChIInChI=1S/C32H32F2N6O4S/c1-3-40-15-14-35-30(41)28(40)18-8-10-20(11-9-18)36-29-31(42)39(2)17-23(37-29)21-12-13-22(33)27(26(21)34)38-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,37)(H,38,43)
InChIKeyLSUAVVMAAVNYME-UHFFFAOYSA-N
MW634.71 g/mol
LogP5.51
Rot. Bonds7

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-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-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (PubChem CID 122437493) 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-ethyl-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-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
PubChem CID122437493
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-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3F)cn(C)c2=O)cc1
InChIInChI=1S/C32H32F2N6O4S/c1-3-40-15-14-35-30(41)28(40)18-8-10-20(11-9-18)36-29-31(42)39(2)17-23(37-29)21-12-13-22(33)27(26(21)34)38-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,37)(H,38,43)
InChIKeyLSUAVVMAAVNYME-UHFFFAOYSA-N
XLogP5.51
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-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-ethyl-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-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (CID 122437493) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-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-ethyl-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-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is CCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3F)cn(C)c2=O)cc1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The InChIKey is LSUAVVMAAVNYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O4S/c1-3-40-15-14-35-30(41)28(40)18-8-10-20(11-9-18)36-29-31(42)39(2)17-23(37-29)21-12-13-22(33)27(26(21)34)38-32(43)44-25-16-19-6-4-5-7-24(19)45-25/h8-13,16-17,28H,3-7,14-15H2,1-2H3,(H,35,41)(H,36,37)(H,38,43).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1-ethyl-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-ethyl-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 5.51, 7 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-[3-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is sourced from PubChem (CID 122437493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).