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

C33H34F2N6O4S — CID 122437498

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C33H34F2N6O4S/c1-4-41-16-15-39(2)29(31(41)42)19-9-11-21(12-10-19)36-30-32(43)40(3)18-24(37-30)22-13-14-23(34)28(27(22)35)38-33(44)45-26-17-20-7-5-6-8-25(20)46-26/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,44)
InChIKeyPOGSHYJLCMWWHG-UHFFFAOYSA-N
MW648.74 g/mol
LogP5.86
Rot. Bonds7

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (PubChem CID 122437498) has the molecular formula C33H34F2N6O4S and a molecular weight of 648.74 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
PubChem CID122437498
Molecular FormulaC33H34F2N6O4S
Molecular Weight648.74 g/mol
Exact Mass648.23
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCN(C)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C33H34F2N6O4S/c1-4-41-16-15-39(2)29(31(41)42)19-9-11-21(12-10-19)36-30-32(43)40(3)18-24(37-30)22-13-14-23(34)28(27(22)35)38-33(44)45-26-17-20-7-5-6-8-25(20)46-26/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,44)
InChIKeyPOGSHYJLCMWWHG-UHFFFAOYSA-N
XLogP5.86
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (CID 122437498) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is CCN1CCN(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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The InChIKey is POGSHYJLCMWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O4S/c1-4-41-16-15-39(2)29(31(41)42)19-9-11-21(12-10-19)36-30-32(43)40(3)18-24(37-30)22-13-14-23(34)28(27(22)35)38-33(44)45-26-17-20-7-5-6-8-25(20)46-26/h9-14,17-18,29H,4-8,15-16H2,1-3H3,(H,36,37)(H,38,44).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(4-ethyl-1-methyl-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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate has a molecular weight of 648.74 g/mol, XLogP of 5.86, 7 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-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is sourced from PubChem (CID 122437498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).