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]-6-fluoro-2-methylphenyl]carbamate

C33H35FN6O4S — CID 122437491

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]-6-fluoro-2-methylphenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C33H35FN6O4S/c1-4-40-16-15-35-31(41)29(40)20-9-11-22(12-10-20)36-30-32(42)39(3)18-25(37-30)23-13-14-24(34)28(19(23)2)38-33(43)44-27-17-21-7-5-6-8-26(21)45-27/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(H,35,41)(H,36,37)(H,38,43)
InChIKeySPMRIRKUGBKSGZ-UHFFFAOYSA-N
MW630.75 g/mol
LogP5.68
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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]carbamate (PubChem CID 122437491) has the molecular formula C33H35FN6O4S and a molecular weight of 630.75 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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]carbamate
PubChem CID122437491
Molecular FormulaC33H35FN6O4S
Molecular Weight630.75 g/mol
Exact Mass630.24
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]-6-fluoro-2-methylphenyl]carbamate
SMILESCCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C33H35FN6O4S/c1-4-40-16-15-35-31(41)29(40)20-9-11-22(12-10-20)36-30-32(42)39(3)18-25(37-30)23-13-14-24(34)28(19(23)2)38-33(43)44-27-17-21-7-5-6-8-26(21)45-27/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(H,35,41)(H,36,37)(H,38,43)
InChIKeySPMRIRKUGBKSGZ-UHFFFAOYSA-N
XLogP5.68
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.68
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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]carbamate (CID 122437491) 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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]carbamate is CCN1CCNC(=O)C1c1ccc(Nc2nc(-c3ccc(F)c(NC(=O)Oc4cc5c(s4)CCCC5)c3C)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]-6-fluoro-2-methylphenyl]carbamate?
The InChIKey is SPMRIRKUGBKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4S/c1-4-40-16-15-35-31(41)29(40)20-9-11-22(12-10-20)36-30-32(42)39(3)18-25(37-30)23-13-14-24(34)28(19(23)2)38-33(43)44-27-17-21-7-5-6-8-26(21)45-27/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(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]-6-fluoro-2-methylphenyl]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]-6-fluoro-2-methylphenyl]carbamate has a molecular weight of 630.75 g/mol, XLogP of 5.68, 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]-6-fluoro-2-methylphenyl]carbamate is sourced from PubChem (CID 122437491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).