4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide

C18H19BrN2O2S — CID 8949400

IUPAC4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
SMILESC[C@H]1c2ccsc2CCN1C(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-15-8-11-24-16(15)7-10-21(12)17(22)6-9-20-18(23)13-2-4-14(19)5-3-13/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyIJJAYYQSJZRTSS-LBPRGKRZSA-N
MW407.33 g/mol
LogP3.78
Rot. Bonds4

About 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide (PubChem CID 8949400) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
PubChem CID8949400
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
SMILESC[C@H]1c2ccsc2CCN1C(=O)CCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-15-8-11-24-16(15)7-10-21(12)17(22)6-9-20-18(23)13-2-4-14(19)5-3-13/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyIJJAYYQSJZRTSS-LBPRGKRZSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]propanamide
CID 71943214
2-chloro-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide
CID 8949001
(E)-3-(4-bromophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8949528
5-chloro-1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pentan-1-one
CID 54916161
2,4-difluoro-N-[4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutyl]benzamide
CID 24504561
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
2-(3-bromophenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8948796
3-(furan-2-yl)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 94463277
1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-piperidin-4-ylpropan-1-one
CID 62211685
(2,4-dibromophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 107952195
4-chloro-N-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioyl]benzamide
CID 7188888
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 8948806

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide (CID 8949400) is 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide is C[C@H]1c2ccsc2CCN1C(=O)CCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide?
The InChIKey is IJJAYYQSJZRTSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-15-8-11-24-16(15)7-10-21(12)17(22)6-9-20-18(23)13-2-4-14(19)5-3-13/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide has a molecular weight of 407.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 8949400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).