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

C32H33FN6O4S — CID 122437479

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3)cn(C)c2=O)cc1
InChIInChI=1S/C32H33FN6O4S/c1-3-39-15-14-34-30(40)28(39)19-8-11-22(12-9-19)35-29-31(41)38(2)18-25(36-29)20-10-13-23(33)24(16-20)37-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,3-7,14-15H2,1-2H3,(H,34,40)(H,35,36)(H,37,42)
InChIKeySOQLSFSLLCIQIV-UHFFFAOYSA-N
MW616.72 g/mol
LogP5.37
Rot. Bonds7

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-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-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (PubChem CID 122437479) 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-(1-ethyl-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-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
PubChem CID122437479
Molecular FormulaC32H33FN6O4S
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3)cn(C)c2=O)cc1
InChIInChI=1S/C32H33FN6O4S/c1-3-39-15-14-34-30(40)28(39)19-8-11-22(12-9-19)35-29-31(41)38(2)18-25(36-29)20-10-13-23(33)24(16-20)37-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,3-7,14-15H2,1-2H3,(H,34,40)(H,35,36)(H,37,42)
InChIKeySOQLSFSLLCIQIV-UHFFFAOYSA-N
XLogP5.37
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-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-(1-ethyl-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-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (CID 122437479) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-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-(1-ethyl-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-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is CCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3)cn(C)c2=O)cc1.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is SOQLSFSLLCIQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4S/c1-3-39-15-14-34-30(40)28(39)19-8-11-22(12-9-19)35-29-31(41)38(2)18-25(36-29)20-10-13-23(33)24(16-20)37-32(42)43-27-17-21-6-4-5-7-26(21)44-27/h8-13,16-18,28H,3-7,14-15H2,1-2H3,(H,34,40)(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-(1-ethyl-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-(1-ethyl-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 5.37, 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-[5-[6-[4-(1-ethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 122437479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).