N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

C27H29F3N4O5S3 — CID 162578011

IUPACN-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)/N=C/C1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H29F3N4O5S3/c1-15(2)10-19(33-26(37)23-11-22-21(41-23)8-9-40-22)25(36)32-12-17-5-4-16(3)34(14-20(17)35)42(38,39)24-7-6-18(13-31-24)27(28,29)30/h6-9,11-13,15-17,19H,4-5,10,14H2,1-3H3,(H,33,37)/b32-12+/t16-,17?,19+/m1/s1
InChIKeyUJVGBNUQXOINHC-XWYZUAOESA-N
MW642.75 g/mol
LogP5.18
Rot. Bonds8

About N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide

N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 162578011) has the molecular formula C27H29F3N4O5S3 and a molecular weight of 642.75 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID162578011
Molecular FormulaC27H29F3N4O5S3
Molecular Weight642.75 g/mol
Exact Mass642.13
IUPAC NameN-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)/N=C/C1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H29F3N4O5S3/c1-15(2)10-19(33-26(37)23-11-22-21(41-23)8-9-40-22)25(36)32-12-17-5-4-16(3)34(14-20(17)35)42(38,39)24-7-6-18(13-31-24)27(28,29)30/h6-9,11-13,15-17,19H,4-5,10,14H2,1-3H3,(H,33,37)/b32-12+/t16-,17?,19+/m1/s1
InChIKeyUJVGBNUQXOINHC-XWYZUAOESA-N
XLogP5.18
TPSA125.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide (CID 162578011) is N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc2sccc2s1)C(=O)/N=C/C1CC[C@@H](C)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is UJVGBNUQXOINHC-XWYZUAOESA-N. The full InChI is InChI=1S/C27H29F3N4O5S3/c1-15(2)10-19(33-26(37)23-11-22-21(41-23)8-9-40-22)25(36)32-12-17-5-4-16(3)34(14-20(17)35)42(38,39)24-7-6-18(13-31-24)27(28,29)30/h6-9,11-13,15-17,19H,4-5,10,14H2,1-3H3,(H,33,37)/b32-12+/t16-,17?,19+/m1/s1.
What are the key properties of N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide?
N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 642.75 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-[[(7R)-7-methyl-3-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]azepan-4-yl]methylideneamino]-1-oxopentan-2-yl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 162578011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).